(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid

C13H15Br3N2O3 — CID 61184103

IUPAC(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H15Br3N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyZQJDJVDTNIWSSK-JTQLQIEISA-N
MW486.99 g/mol
LogP4.59
Rot. Bonds5

About (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid

(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid (PubChem CID 61184103) has the molecular formula C13H15Br3N2O3 and a molecular weight of 486.99 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
PubChem CID61184103
Molecular FormulaC13H15Br3N2O3
Molecular Weight486.99 g/mol
Exact Mass483.86
IUPAC Name(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H15Br3N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyZQJDJVDTNIWSSK-JTQLQIEISA-N
XLogP4.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 114222532
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 80540718
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid (CID 61184103) is (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid?
The InChIKey is ZQJDJVDTNIWSSK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15Br3N2O3/c1-6(2)3-10(12(19)20)17-13(21)18-11-8(15)4-7(14)5-9(11)16/h4-6,10H,3H2,1-2H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid has a molecular weight of 486.99 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 61184103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).